3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid

C22H22FN5O2 — CID 18353309

IUPAC3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid
SMILESNC(N)=NCc1ccc(Cc2nccc(C(CC(=O)O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H22FN5O2/c23-17-7-5-16(6-8-17)18(12-21(29)30)19-9-10-26-20(28-19)11-14-1-3-15(4-2-14)13-27-22(24)25/h1-10,18H,11-13H2,(H,29,30)(H4,24,25,27)
InChIKeyFOZCIGCYXLNPEY-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.59
Rot. Bonds8

About 3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid

3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 18353309) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID18353309
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid
SMILESNC(N)=NCc1ccc(Cc2nccc(C(CC(=O)O)c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H22FN5O2/c23-17-7-5-16(6-8-17)18(12-21(29)30)19-9-10-26-20(28-19)11-14-1-3-15(4-2-14)13-27-22(24)25/h1-10,18H,11-13H2,(H,29,30)(H4,24,25,27)
InChIKeyFOZCIGCYXLNPEY-UHFFFAOYSA-N
XLogP2.59
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

PharmaGSID_47333
CID 9951932
(1S,2S,3S)-1-fluoro-N-hydroxy-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxamide
CID 72948224
(S)-3-Pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 9929222
2-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 16222207
(S)-3-(2-Isopropyl-pyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11292789
(S)-2-amino-3-(5-(4-amino-6-((R)-1-(naphthalen-1-yl)-ethylamino)-1,3,5-triazin-2-yl)pyridin-2-yl)propanoic acid
CID 23634107
2-(2-(Bis(4-fluorophenyl)amino)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 46880246
(1R,2R,3R)-N-hydroxy-2-phenyl-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]cyclopropane-1-carboxamide
CID 60148714
cis-4-[(4-Methyl-6-{[4-(trifluoromethyl)pyridin-2yl]amino}-2,3'-bipyridin-6'-yl)methyl]cyclohexanecarboxylic acid
CID 70982609
4-[1-[5-[4-Methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70984661
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid
CID 71003400
(R)-3-Cyclobutyl-2-((3S,4S)-3-(3-fluoro-phenyl)-4-{4-[propyl-(4-trifluoromethyl-pyrimidin-2-yl)-amino]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
CID 44356952

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid (CID 18353309) is 3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid is NC(N)=NCc1ccc(Cc2nccc(C(CC(=O)O)c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is FOZCIGCYXLNPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c23-17-7-5-16(6-8-17)18(12-21(29)30)19-9-10-26-20(28-19)11-14-1-3-15(4-2-14)13-27-22(24)25/h1-10,18H,11-13H2,(H,29,30)(H4,24,25,27).
What are the key properties of 3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid?
3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 407.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]pyrimidin-4-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 18353309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).